2-[(1-{3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-oxopropan-2-yl)sulfanyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 647193
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(Sc1[nH]c(=O)cc(n1)C)C)C(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)(C)C)C(Sc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C18H25N5O2S/c1-10-8-14(24)20-17(19-10)26-11(2)16(25)23-7-6-13-12(9-23)15(22-21-13)18(3,4)5/h8,11H,6-7,9H2,1-5H3,(H,21,22)(H,19,20,24)
• InChIKey: HKVRASNXTCLNOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-oxopropan-2-yl)sulfanyl]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(1-{3-tert-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-oxopropan-2-yl)sulfanyl]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[2-(3-tert-butyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1-methyl-2-oxoethyl]thio}-6-methylpyri

理论计算性质

JChem

• Acid pKa: 8.69563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1328573
• LogD (pH = 7.4): 2.1145318
• Log P: 2.1334844
• 摩尔折射率: 105.3212 cm^3
• 极化性: 39.23717 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.55
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4